Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32460
- Core Entity Id
- 39272
- Source Entity Count
- 1
- Preferred Name
- (+)-sandvicene
- Name En
- Pubchem Id
- 5321095
- Smiles Canonical
- CC1(CCC2=CCC(CCC21)(C)C=C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- XFFSZJFAUMNTMB-UKRRQHHQSA-N
- Inchi
- InChI=1S/C15H24/c1-5-15(4)10-7-12-6-9-14(2,3)13(12)8-11-15/h5,7,13H,1,6,8-11H2,2-4H3/t13-,15-/m1/s1
- Isomeric Smiles
- C[C@@]1(CC[C@@H]2C(=CC1)CCC2(C)C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.7252
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5420
- Polar Surface Area
- 0.0000
- Molecular Volume
- 198.9300
- Alogp
- 4.5130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Sandvicene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-sandvicene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-sandvicene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-sandvicene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
野苔;叶苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liverwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
野苔;叶苔YE TAILiverwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042967
Npass
NPC229942
Tcmid
19235
Pub Chem
5321095
Tcmbank
TCMBANKIN028718TCMBANKIN057164
Etcm Ingredient
(+)-Sandvicene
Itcmdb Generated
ITX-INGREDIENT-7E12ED556280ITX-INGREDIENT-4E50A7540DB5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2729
Jx
2.2206
Jy
2.2206
Bic
0.78488
Cic
0.63398
Phi
2.56455
Sic
0.83772
Log D
4.513
Sc 0
15
Sc 1
16
Sc 2
25
Alog P
4.513
Chi 0
11.1044
Chi 1
6.96807
Chi 2
7.13539
In Ch I
InChI=1S/C15H24/c1-5-15(4)10-7-12-6-9-14(2,3)13(12)8-11-15/h5,7,13H,1,6,8-11H2,2-4H3/t13-,15-/m1/s1
Mol Wt
204.357
Pmi X
49.9745
Energy
29.22
Sc 3 C
10
Sc 3 P
31
Smiles
CC1(CCC2=CCC(CCC21)(C)C=C)C
Zagreb
82
Chi 3 C
2.26177
Chi 3 P
5.7634
Chi V 0
10.4747
Chi V 1
6.29365
Chi V 2
6.42116
Kappa 1
11.4844
Kappa 2
3.78559
Kappa 3
2.09781
Mol Log P
4.725200000000005
Sc 3 Ch
0
Alog P Mr
67.645
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.96123
In Ch Ikey
XFFSZJFAUMNTMB-UKRRQHHQSA-N
Is Chiral
0
Tcm Name
野苔;叶苔
Admet Bbb
1.241
Chi V 3 C
2.07297
Chi V 3 P
4.77641
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.388
E Adj Mag
282.193
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.13459
Jurs Rncs
7.73702
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
378.472
Jurs Tasa
378.472
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
53.8349
Shadow Xz
45.3735
Shadow Yz
29.329
Shadow Nu
1.79305
Tcm Name2
YE TAI
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/7489.mol2
Reference
735
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9801
Kappa 2 Am
3.50345
Kappa 3 Am
1.91224
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.998
Es Sum Dds N
0
Es Sum Ds Ch
4.686
Es Sum Dss C
1.741
Es Sum S Ch3
7.231
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-378.472
Jurs Dpsa 3
22.8918
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.76097
Jurs Fnsa 3
-0.06049
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
378.472
Jurs Pnsa 2
-288.003
Jurs Pnsa 3
-22.8918
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
143.241
Jurs Wnsa 2
-109.001
Jurs Wnsa 3
-8.66389
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Liverwort
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.6
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.846
Es Sum Sss Nh
0
Es Sum Ssss C
0.894
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.513
Admet Ext Ppb
1.06386
Drug Likeness
0.542
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.69104
Shadow Xyfrac
0.68888
Shadow Xzfrac
0.68504
Shadow Yzfrac
0.67293
Strain Energy
3.9
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
407.569
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8978
Shadow Ylength
7.17094
Shadow Zlength
6.07778
Admet Bbb Level
0
Isomeric Smiles
C[C@@]1(CC[C@@H]2C(=CC1)CCC2(C)C)C=C
Molecular Savol
347.624
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.849777
Admet Solubility
-5.43
Canonical Smiles
CC1(CCC2=CCC(CCC21)(C)C=C)C
Minimized Energy
25.32
Molecular Weight
204.190
Molecular Volume
198.93
Molecular Weight
204.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.124
Admet Ext Hepatotoxic
-4.86868
Admet Unknown Alog P98
0
Molecular Surface Area
258.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.00092
Fda Maximum Daily Dose (Fdamdd)
0.930
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9034
Admet Ext Ppb Applicability#Mdpvalue
0.999987
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.49193
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.026444
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.234557
Quantitative Estimate Of Drug Likeness（Qed）
0.542